N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide

C57H68N4O6S2 — CID 19757890

IUPACN-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(CCCCN(CCCCCCCN(CCCCN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2)C(=O)c2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C57H68N4O6S2/c1-48-32-36-54(37-33-48)68(64,65)60(46-50-24-10-6-11-25-50)44-22-20-42-58(56(62)52-28-14-8-15-29-52)40-18-4-3-5-19-41-59(57(63)53-30-16-9-17-31-53)43-21-23-45-61(47-51-26-12-7-13-27-51)69(66,67)55-38-34-49(2)35-39-55/h6-17,24-39H,3-5,18-23,40-47H2,1-2H3
InChIKeyAVSFYPQIRMKVTA-UHFFFAOYSA-N
MW969.33 g/mol
LogP11.18
Rot. Bonds28

About N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide

N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide (PubChem CID 19757890) has the molecular formula C57H68N4O6S2 and a molecular weight of 969.33 g/mol. Its IUPAC name is N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide.

Molecular Properties

Compound NameN-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide
PubChem CID19757890
Molecular FormulaC57H68N4O6S2
Molecular Weight969.33 g/mol
Exact Mass968.46
IUPAC NameN-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(CCCCN(CCCCCCCN(CCCCN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2)C(=O)c2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C57H68N4O6S2/c1-48-32-36-54(37-33-48)68(64,65)60(46-50-24-10-6-11-25-50)44-22-20-42-58(56(62)52-28-14-8-15-29-52)40-18-4-3-5-19-41-59(57(63)53-30-16-9-17-31-53)43-21-23-45-61(47-51-26-12-7-13-27-51)69(66,67)55-38-34-49(2)35-39-55/h6-17,24-39H,3-5,18-23,40-47H2,1-2H3
InChIKeyAVSFYPQIRMKVTA-UHFFFAOYSA-N
XLogP11.18
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.33
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide?
The IUPAC name of N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide (CID 19757890) is N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide.
What is the SMILES notation for N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide?
The canonical SMILES for N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide is Cc1ccc(S(=O)(=O)N(CCCCN(CCCCCCCN(CCCCN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2)C(=O)c2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide?
The InChIKey is AVSFYPQIRMKVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68N4O6S2/c1-48-32-36-54(37-33-48)68(64,65)60(46-50-24-10-6-11-25-50)44-22-20-42-58(56(62)52-28-14-8-15-29-52)40-18-4-3-5-19-41-59(57(63)53-30-16-9-17-31-53)43-21-23-45-61(47-51-26-12-7-13-27-51)69(66,67)55-38-34-49(2)35-39-55/h6-17,24-39H,3-5,18-23,40-47H2,1-2H3.
What are the key properties of N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide?
N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide has a molecular weight of 969.33 g/mol, XLogP of 11.18, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[benzoyl-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]amino]heptyl]-N-[4-[benzyl-(4-methylphenyl)sulfonylamino]butyl]benzamide is sourced from PubChem (CID 19757890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).